ethyl 2-[5-methyl-7-propyl-8-[[4-[2-(1-trimethylstannyltetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]acetate

C30H36N8O2Sn — CID 10372177

IUPACethyl 2-[5-methyl-7-propyl-8-[[4-[2-(1-trimethylstannyltetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]acetate
SMILESCCCc1nc(C)n2nc(CC(=O)OCC)nc2c1Cc1ccc(-c2ccccc2-c2nnnn2[Sn](C)(C)C)cc1
InChIInChI=1S/C27H27N8O2.3CH3.Sn/c1-4-8-23-22(27-29-24(16-25(36)37-5-2)32-35(27)17(3)28-23)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)26-30-33-34-31-26;;;;/h6-7,9-14H,4-5,8,15-16H2,1-3H3;3*1H3;/q-1;;;;+1
InChIKeyUJQGNVLPPSTJQP-UHFFFAOYSA-N
MW659.38 g/mol
LogP5.09
Rot. Bonds10

About ethyl 2-[5-methyl-7-propyl-8-[[4-[2-(1-trimethylstannyltetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]acetate

ethyl 2-[5-methyl-7-propyl-8-[[4-[2-(1-trimethylstannyltetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]acetate (PubChem CID 10372177) has the molecular formula C30H36N8O2Sn and a molecular weight of 659.38 g/mol. Its IUPAC name is ethyl 2-[5-methyl-7-propyl-8-[[4-[2-(1-trimethylstannyltetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-methyl-7-propyl-8-[[4-[2-(1-trimethylstannyltetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]acetate
PubChem CID10372177
Molecular FormulaC30H36N8O2Sn
Molecular Weight659.38 g/mol
Exact Mass660.20
IUPAC Nameethyl 2-[5-methyl-7-propyl-8-[[4-[2-(1-trimethylstannyltetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]acetate
SMILESCCCc1nc(C)n2nc(CC(=O)OCC)nc2c1Cc1ccc(-c2ccccc2-c2nnnn2[Sn](C)(C)C)cc1
InChIInChI=1S/C27H27N8O2.3CH3.Sn/c1-4-8-23-22(27-29-24(16-25(36)37-5-2)32-35(27)17(3)28-23)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)26-30-33-34-31-26;;;;/h6-7,9-14H,4-5,8,15-16H2,1-3H3;3*1H3;/q-1;;;;+1
InChIKeyUJQGNVLPPSTJQP-UHFFFAOYSA-N
XLogP5.09
TPSA112.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.38
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[5-methyl-7-propyl-8-[[4-[2-(1-trimethylstannyltetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]acetate with MolForge

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Related Compounds

[5-methyl-7-propyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methanol
CID 10388529
7-propyl-8-[[4-[2-(1-trimethylstannyltetrazol-5-yl)phenyl]phenyl]methyl]-3H-[1,2,4]triazolo[1,5-c]pyrimidin-2-one
CID 10053871
[3-butyl-1-methyl-4-[[4-[2-(1-trimethylstannyltetrazol-5-yl)phenyl]phenyl]methyl]pyrazol-5-yl]methanol
CID 10483024
ethyl 2-[[7-butyl-8-[[4-(2-cyanophenyl)phenyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfanyl]acetate
CID 54464774
7-butyl-N,N,5-trimethyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide
CID 139638314
ethyl 2-[2,4-dioxo-6-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-pyrimidin-3-yl]acetate
CID 67618162
ethyl 2-[4-methyl-6-oxo-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]acetate
CID 54434758
2,2-dimethylpropanoyloxymethyl 3-[[4-[2-[1-(2,2-dimethylpropanoyloxymethyl)tetrazol-5-yl]phenyl]phenyl]methyl]-5-ethyl-2-propylimidazole-4-carboxylate
CID 19026346
3-benzyl-6-butyl-2-methyl-5-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one
CID 10509161
ethyl 3-butyl-1-(2-methylphenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate
CID 14971680
2-butyl-5,7-dimethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-a]pyrimidine
CID 139626462
2-[4-[[2-methyl-1-(2-methylprop-1-enyl)-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 59469496

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-methyl-7-propyl-8-[[4-[2-(1-trimethylstannyltetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]acetate?
The IUPAC name of ethyl 2-[5-methyl-7-propyl-8-[[4-[2-(1-trimethylstannyltetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]acetate (CID 10372177) is ethyl 2-[5-methyl-7-propyl-8-[[4-[2-(1-trimethylstannyltetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[5-methyl-7-propyl-8-[[4-[2-(1-trimethylstannyltetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]acetate?
The canonical SMILES for ethyl 2-[5-methyl-7-propyl-8-[[4-[2-(1-trimethylstannyltetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]acetate is CCCc1nc(C)n2nc(CC(=O)OCC)nc2c1Cc1ccc(-c2ccccc2-c2nnnn2[Sn](C)(C)C)cc1.
What is the InChIKey of ethyl 2-[5-methyl-7-propyl-8-[[4-[2-(1-trimethylstannyltetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]acetate?
The InChIKey is UJQGNVLPPSTJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N8O2.3CH3.Sn/c1-4-8-23-22(27-29-24(16-25(36)37-5-2)32-35(27)17(3)28-23)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)26-30-33-34-31-26;;;;/h6-7,9-14H,4-5,8,15-16H2,1-3H3;3*1H3;/q-1;;;;+1.
What are the key properties of ethyl 2-[5-methyl-7-propyl-8-[[4-[2-(1-trimethylstannyltetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]acetate?
ethyl 2-[5-methyl-7-propyl-8-[[4-[2-(1-trimethylstannyltetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]acetate has a molecular weight of 659.38 g/mol, XLogP of 5.09, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-methyl-7-propyl-8-[[4-[2-(1-trimethylstannyltetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]acetate is sourced from PubChem (CID 10372177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).